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	hartrees
Energy at 0K	-234.150434
Energy at 298.15K	-234.159943
HF Energy	-233.051129
Nuclear repulsion energy	212.006628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3329	63.54
2	A'	3166	3006	26.81
3	A'	3095	2938	47.65
4	A'	3089	2933	18.96
5	A'	3080	2924	1.02
6	A'	3078	2923	12.97
7	A'	2157	2047	3.78
8	A'	1534	1456	6.83
9	A'	1520	1443	2.05
10	A'	1507	1431	0.35
11	A'	1493	1417	1.77
12	A'	1425	1353	3.49
13	A'	1410	1339	0.76
14	A'	1365	1296	2.28
15	A'	1281	1217	2.48
16	A'	1146	1088	2.56
17	A'	1104	1048	0.22
18	A'	1061	1008	1.25
19	A'	966	917	0.26
20	A'	925	878	2.51
21	A'	650	617	43.12
22	A'	514	488	6.10
23	A'	390	370	0.04
24	A'	270	256	1.31
25	A'	118	112	0.05
26	A"	3160	3000	38.65
27	A"	3136	2977	26.03
28	A"	3112	2955	0.38
29	A"	3102	2945	2.62
30	A"	1528	1451	7.68
31	A"	1347	1279	0.12
32	A"	1329	1262	0.50
33	A"	1255	1192	0.01
34	A"	1143	1085	0.20
35	A"	943	895	0.09
36	A"	798	758	0.52
37	A"	747	709	2.47
38	A"	651	618	42.73
39	A"	346	329	6.31
40	A"	261	248	0.09
41	A"	119	113	0.01
42	A"	94	89	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.254	2.591	0.000
H2	2.235	3.055	0.000
H3	0.718	2.940	0.878
H4	0.718	2.940	-0.878
C5	1.359	1.079	0.000
H6	1.919	0.751	0.873
H7	1.919	0.751	-0.873
C8	0.000	0.411	0.000
H9	-0.566	0.726	0.874
H10	-0.566	0.726	-0.874
C11	0.112	-1.107	0.000
H12	0.672	-1.431	0.874
H13	0.672	-1.431	-0.874
C14	-2.284	-2.269	0.000
H15	-3.242	-2.713	0.000
C16	-1.188	-1.757	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0852	1.0861	1.0861	1.5163	2.1433	2.1433	2.5154	2.7488	2.7488	3.8704	4.1577	4.1577	6.0120	6.9533	4.9875
H2	1.0852		1.7571	1.7571	2.1614	2.4840	2.4840	3.4621	3.7462	3.7462	4.6716	4.8303	4.8303	6.9835	7.9539	5.9054
H3	1.0861	1.7571		1.7555	2.1553	2.4975	3.0500	2.7716	2.5593	3.1012	4.1848	4.3716	4.7097	6.0758	6.9572	5.1445
H4	1.0861	1.7571	1.7555		2.1553	3.0500	2.4975	2.7716	3.1012	2.5593	4.1848	4.7097	4.3716	6.0758	6.9572	5.1445
C5	1.5163	2.1614	2.1553	2.1553		1.0881	1.0881	1.5142	2.1430	2.1430	2.5161	2.7455	2.7455	4.9479	5.9619	3.8118
H6	2.1433	2.4840	2.4975	3.0500	1.0881		1.7461	2.1358	2.4852	3.0376	2.7344	2.5133	3.0611	5.2489	6.2766	4.0874
H7	2.1433	2.4840	3.0500	2.4975	1.0881	1.7461		2.1358	3.0376	2.4852	2.7344	3.0611	2.5133	5.2489	6.2766	4.0874
C8	2.5154	3.4621	2.7716	2.7716	1.5142	2.1358	2.1358		1.0874	1.0874	1.5217	2.1472	2.1472	3.5214	4.5020	2.4723
H9	2.7488	3.7462	2.5593	3.1012	2.1430	2.4852	3.0376	1.0874		1.7473	2.1402	2.4870	3.0399	3.5616	4.4439	2.7047
H10	2.7488	3.7462	3.1012	2.5593	2.1430	3.0376	2.4852	1.0874	1.7473		2.1402	3.0399	2.4870	3.5616	4.4439	2.7047
C11	3.8704	4.6716	4.1848	4.1848	2.5161	2.7344	2.7344	1.5217	2.1402	2.1402		1.0880	1.0880	2.6636	3.7189	1.4538
H12	4.1577	4.8303	4.3716	4.7097	2.7455	2.5133	3.0611	2.1472	2.4870	3.0399	1.0880		1.7490	3.1949	4.2103	2.0810
H13	4.1577	4.8303	4.7097	4.3716	2.7455	3.0611	2.5133	2.1472	3.0399	2.4870	1.0880	1.7490		3.1949	4.2103	2.0810
C14	6.0120	6.9835	6.0758	6.0758	4.9479	5.2489	5.2489	3.5214	3.5616	3.5616	2.6636	3.1949	3.1949		1.0554	1.2100
H15	6.9533	7.9539	6.9572	6.9572	5.9619	6.2766	6.2766	4.5020	4.4439	4.4439	3.7189	4.2103	4.2103	1.0554		2.2654
C16	4.9875	5.9054	5.1445	5.1445	3.8118	4.0874	4.0874	2.4723	2.7047	2.7047	1.4538	2.0810	2.0810	1.2100	2.2654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.668	C1	C5	H7	109.668
C1	C5	C8	112.207	H2	C1	H3	108.043
H2	C1	H4	108.043	H2	C1	C5	111.291
H3	C1	H4	107.833	H3	C1	C5	110.750
H4	C1	C5	110.750	C5	C8	H9	109.831
C5	C8	H10	109.831	C5	C8	C11	111.943
H6	C5	H7	106.710	H6	C5	C8	109.216
H7	C5	C8	109.216	C8	C11	H12	109.610
C8	C11	H13	109.610	C8	C11	C16	112.356
H9	C8	H10	106.922	H9	C8	C11	109.090
H10	C8	C11	109.090	C11	C16	C14	178.430
H12	C11	H13	106.986	H12	C11	C16	109.065
H13	C11	C16	109.065	H15	C14	C16	179.849

All results from a given calculation for C₆H₁₀ (1-Hexyne)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H10 (1-Hexyne)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (1-Hexyne)